CID 58666

7-chloro-10-(4-(dimethylamino)-1-methylbutyl)isoalloxazine sulfate

Structural Information

Molecular Formula
C17H20ClN5O2
SMILES
CC(CCCN(C)C)N1C2=C(C=C(C=C2)Cl)N=C3C1=NC(=O)NC3=O
InChI
InChI=1S/C17H20ClN5O2/c1-10(5-4-8-22(2)3)23-13-7-6-11(18)9-12(13)19-14-15(23)20-17(25)21-16(14)24/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,24,25)
InChIKey
QEDQDMQBNLXAQS-UHFFFAOYSA-N
Compound name
7-chloro-10-[5-(dimethylamino)pentan-2-yl]benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.13055 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13783 184.2
[M+Na]+ 384.11977 194.8
[M-H]- 360.12327 184.5
[M+NH4]+ 379.16437 194.4
[M+K]+ 400.09371 188.2
[M+H-H2O]+ 344.12781 174.4
[M+HCOO]- 406.12875 195.1
[M+CH3COO]- 420.14440 220.4
[M+Na-2H]- 382.10522 188.7
[M]+ 361.13000 189.8
[M]- 361.13110 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.